70626643 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 23 23 24 24 25 25 26 27 28 29 29 30 30 33 33 33 34 34 34 35 35 36 36 13 17 14 18 15 27 16 28 19 57 20 58 27 28 31 69 32 70 31 32 15 37 38 16 39 40 41 42 43 44 19 45 46 20 47 48 49 50 51 52 22 23 31 24 32 25 53 26 54 26 55 56 29 30 33 35 34 36 59 60 61 62 63 64 65 66 67 68 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 3.135 3.135 5.7331 5.7331 0.5369 0.5369 6.5991 6.5991 2.702 6.1661 3.568 4.434 4.001 4.001 4.8671 4.8671 2.269 2.269 1.403 1.403 4.434 5.3001 4.434 6.1661 5.3001 6.1661 6.5991 6.5991 7.4651 7.4651 3.568 5.3001 8.3312 8.3312 7.4651 7.4651 4.3996 3.6025 4.3996 3.6025 4.4685 5.2656 4.4685 5.2656 2.6675 1.8705 2.6675 1.8705 1.0044 1.8015 1.0044 1.8015 3.8971 6.703 5.3001 6.703 0 0 8.0212 8.8681 8.6412 8.0212 8.8681 8.6412 8.0021 6.9282 8.0021 6.9282 2.1651 6.1661 1 5.81 1.5 6.31 1.5 6.31 0 4.81 11.74 13.74 13.24 13.74 1.5 6.31 1 5.81 1.5 6.31 1 5.81 11.74 12.24 10.74 11.74 10.24 10.74 1 5.81 1.5 6.31 12.24 13.24 1 5.81 2.5 7.31 1.975 1.975 6.785 6.785 0.5251 0.5251 5.335 5.335 1.975 1.975 6.785 6.785 0.5251 0.5251 5.335 5.335 10.43 12.05 9.62 10.43 1.19 6 0.4631 0.69 1.5369 5.2731 5.5 6.3469 2.81 2.81 7.62 7.62 12.05 14.36 8 8 8 8 8 8 21 21 22 23 24 25 22 23 24 25 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 330 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783C00000000000000000000000000000000000000300000000000000000010000001A00000800000C00A09802320880000600880220D208000200002400000888010008C809363280351082710024C0010BB987CBC8A08E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-hydroxyethoxy)ethyl 2-methylprop-2-enoate;phthalic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-2-propenoic acid 2-(2-hydroxyethoxy)ethyl ester;phthalic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-hydroxyethoxy)ethyl 2-methylprop-2-enoate;phthalic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-hydroxyethoxy)ethyl 2-methylprop-2-enoate;phthalic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-hydroxyethyloxy)ethyl 2-methylprop-2-enoate;phthalic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methylacrylic acid 2-(2-hydroxyethoxy)ethyl ester;phthalic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H6O4.2C8H14O4/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-7(2)8(10)12-6-5-11-4-3-9/h1-4H,(H,9,10)(H,11,12);2*9H,1,3-6H2,2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RFEWKJZQRXOKIU-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 514.20502652 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H34O12 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 514.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=C)C(=O)OCCOCCO.CC(=C)C(=O)OCCOCCO.C1=CC=C(C(=C1)C(=O)O)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=C)C(=O)OCCOCCO.CC(=C)C(=O)OCCOCCO.C1=CC=C(C(=C1)C(=O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 186 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 514.20502652 36 0 0 0 0 0 0 0 3 -1